Citation: PU Peng, XU Can, XIE Shu-Yu. Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2227-2232. doi: 10.3866/PKU.WHXB20110916 shu

Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes

1.
Key Laboratory for Magnetism and Magnetic Materials of Ministry of Education, Lanzhou University, Lanzhou 730000, P. R. China

Received Date: 23 May 2011
Available Online: 11 July 2011
Fund Project: 国家杰出青年科学基金(50925103)资助项目 (50925103)

Finite length SiO₂ nanotubes composed of a three-membered ring (3MR) cross section were investigated by density functional theory. Nuclear magnetic resonance (NMR) results reveal that the isotropic chemical shielding tensor (σ_iso) and anisotropic chemical shielding tensor (Δσ) of the SiO₂ nanotubes oscillate from the terminal end to the intermediate part of the structures with an increase in nanotube lengths, and they tend to reach different stable values. When the length is greater than certain value the σ_iso and Δσ values obtained from the intermediate part of the finite length nanotube can be used for theoretical predictions of long or infinite length nanotubes. Hence, this investigation is a guide for the selection of reasonable finite length nanotubes to model infinite length nanotubes.
- Nanotube,
- Nuclear magnetic resonance,
- Isotropy,
- Anisotropy,
- Chemical shielding,
- Size effect
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沈阳化工大学材料科学与工程学院沈阳 110142

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Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes